MMsINC Database Search


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MMsINC code: MMs01371557

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

O1CCOc2c1cc(cc2)C(=O)NCc1cc2OCOc2cc1

InChI:

InChI=1/C17H15NO5/c19-17(12-2-4-13-16(8-12)21-6-5-20-13)18-9-11-1-3-14-15(7-11)23-10-22-14/h1-4,7-8H,5-6,9-10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4962 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -3.50361	SlogP: 2.3829	Reactive groups: 0

Topological Properties
Globularity: 0.0427949	Sterimol/B1: 2.79229	Sterimol/B2: 3.42082	Sterimol/B3: 4.77848
Sterimol/B4: 4.93023	Sterimol/L: 17.9774

Surface and Volume Properties
Accessible surface: 554.918	Positive charged surface: 378.798	Negative charged surface: 176.12	Volume: 281.5
Hydrophobic surface: 430.216	Hydrophilic surface: 124.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.